CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-461.913164
Energy at 298.15K	-461.920912
HF Energy	-461.913164
Nuclear repulsion energy	593.460189

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3225	3092	0.00
2	A_g	3209	3076	0.00
3	A_g	1746	1674	0.00
4	A_g	1542	1478	0.00
5	A_g	1450	1390	0.00
6	A_g	1198	1149	0.00
7	A_g	1161	1113	0.00
8	A_g	1030	987	0.00
9	A_g	787	754	0.00
10	A_g	403	386	0.00
11	A_u	977	936	0.00
12	A_u	897	860	0.00
13	A_u	799	766	0.00
14	A_u	586	561	0.00
15	A_u	146	140	0.00
16	B_1g	977	937	0.00
17	B_1g	885	848	0.00
18	B_1g	720	691	0.00
19	B_1g	461	442	0.00
20	B_1u	3224	3091	51.37
21	B_1u	3208	3075	21.02
22	B_1u	1668	1599	0.25
23	B_1u	1480	1418	36.07
24	B_1u	1328	1273	33.30
25	B_1u	1188	1139	10.55
26	B_1u	1060	1016	0.08
27	B_1u	1011	969	22.09
28	B_1u	622	596	4.54
29	B_2g	929	891	0.00
30	B_2g	759	727	0.00
31	B_2g	432	415	0.00
32	B_2g	320	307	0.00
33	B_2u	3219	3086	62.53
34	B_2u	3195	3063	0.61
35	B_2u	1670	1601	1.84
36	B_2u	1496	1434	6.43
37	B_2u	1304	1250	4.33
38	B_2u	1159	1111	12.29
39	B_2u	1080	1035	0.75
40	B_2u	735	705	0.54
41	B_2u	208	199	0.86
42	B_3g	3218	3085	0.00
43	B_3g	3195	3062	0.00
44	B_3g	1674	1605	0.00
45	B_3g	1496	1435	0.00
46	B_3g	1316	1262	0.00
47	B_3g	1123	1077	0.00
48	B_3g	999	957	0.00
49	B_3g	607	582	0.00
50	B_3g	565	542	0.00
51	B_3u	925	887	6.14
52	B_3u	747	716	150.69
53	B_3u	374	359	3.17
54	B_3u	105	101	3.48

Unscaled Zero Point Vibrational Energy (zpe) 34918.0 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 33472.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G*

A	B	C
0.09492	0.02269	0.01831

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.707	0.750
C2	0.707	-0.750
C3	-0.707	0.750
C4	-0.707	-0.750
C5	1.437	1.903
C6	0.691	3.100
C7	-0.691	3.100
C8	-1.437	1.903
C9	1.437	-1.903
C10	0.691	-3.100
C11	-0.691	-3.100
C12	-1.437	-1.903
H13	2.520	1.924
H14	1.215	4.048
H15	-1.215	4.048
H16	-2.520	1.924
H17	2.520	-1.924
H18	1.215	-4.048
H19	-1.215	-4.048
H20	-2.520	-1.924

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.4993	1.4135	2.0605	1.3655	2.3502	2.7342	2.4348	2.7516	3.8494	4.0952	3.4110	2.1600	3.3369	3.8171	3.4335	3.2302	4.8240	5.1679	4.1902
C2	1.4993		2.0605	1.4135	2.7516	3.8494	4.0952	3.4110	1.3655	2.3502	2.7342	2.4348	3.2302	4.8240	5.1679	4.1902	2.1600	3.3369	3.8171	3.4335
C3	1.4135	2.0605		1.4993	2.4348	2.7342	2.3502	1.3655	3.4110	4.0952	3.8494	2.7516	3.4335	3.8171	3.3369	2.1600	4.1902	5.1679	4.8240	3.2302
C4	2.0605	1.4135	1.4993		3.4110	4.0952	3.8494	2.7516	2.4348	2.7342	2.3502	1.3655	4.1902	5.1679	4.8240	3.2302	3.4335	3.8171	3.3369	2.1600
C5	1.3655	2.7516	2.4348	3.4110		1.4104	2.4414	2.8748	3.8064	5.0584	5.4368	4.7701	1.0826	2.1558	3.4110	3.9573	3.9770	5.9549	6.5152	5.5050
C6	2.3502	3.8494	2.7342	4.0952	1.4104		1.3814	2.4414	5.0584	6.1995	6.3516	5.4368	2.1746	1.0833	2.1286	3.4191	5.3461	7.1665	7.3971	5.9618
C7	2.7342	4.0952	2.3502	3.8494	2.4414	1.3814		1.4104	5.4368	6.3516	6.1995	5.0584	3.4191	2.1286	1.0833	2.1746	5.9618	7.3971	7.1665	5.3461
C8	2.4348	3.4110	1.3655	2.7516	2.8748	2.4414	1.4104		4.7701	5.4368	5.0584	3.8064	3.9573	3.4110	2.1558	1.0826	5.5050	6.5152	5.9549	3.9770
C9	2.7516	1.3655	3.4110	2.4348	3.8064	5.0584	5.4368	4.7701		1.4104	2.4414	2.8748	3.9770	5.9549	6.5152	5.5050	1.0826	2.1558	3.4110	3.9573
C10	3.8494	2.3502	4.0952	2.7342	5.0584	6.1995	6.3516	5.4368	1.4104		1.3814	2.4414	5.3461	7.1665	7.3971	5.9618	2.1746	1.0833	2.1286	3.4191
C11	4.0952	2.7342	3.8494	2.3502	5.4368	6.3516	6.1995	5.0584	2.4414	1.3814		1.4104	5.9618	7.3971	7.1665	5.3461	3.4191	2.1286	1.0833	2.1746
C12	3.4110	2.4348	2.7516	1.3655	4.7701	5.4368	5.0584	3.8064	2.8748	2.4414	1.4104		5.5050	6.5152	5.9549	3.9770	3.9573	3.4110	2.1558	1.0826
H13	2.1600	3.2302	3.4335	4.1902	1.0826	2.1746	3.4191	3.9573	3.9770	5.3461	5.9618	5.5050		2.4925	4.2967	5.0396	3.8474	6.1121	7.0432	6.3404
H14	3.3369	4.8240	3.8171	5.1679	2.1558	1.0833	2.1286	3.4110	5.9549	7.1665	7.3971	6.5152	2.4925		2.4306	4.2967	6.1121	8.0950	8.4521	7.0432
H15	3.8171	5.1679	3.3369	4.8240	3.4110	2.1286	1.0833	2.1558	6.5152	7.3971	7.1665	5.9549	4.2967	2.4306		2.4925	7.0432	8.4521	8.0950	6.1121
H16	3.4335	4.1902	2.1600	3.2302	3.9573	3.4191	2.1746	1.0826	5.5050	5.9618	5.3461	3.9770	5.0396	4.2967	2.4925		6.3404	7.0432	6.1121	3.8474
H17	3.2302	2.1600	4.1902	3.4335	3.9770	5.3461	5.9618	5.5050	1.0826	2.1746	3.4191	3.9573	3.8474	6.1121	7.0432	6.3404		2.4925	4.2967	5.0396
H18	4.8240	3.3369	5.1679	3.8171	5.9549	7.1665	7.3971	6.5152	2.1558	1.0833	2.1286	3.4110	6.1121	8.0950	8.4521	7.0432	2.4925		2.4306	4.2967
H19	5.1679	3.8171	4.8240	3.3369	6.5152	7.3971	7.1665	5.9549	3.4110	2.1286	1.0833	2.1558	7.0432	8.4521	8.0950	6.1121	4.2967	2.4306		2.4925
H20	4.1902	3.4335	3.2302	2.1600	5.5050	5.9618	5.3461	3.9770	3.9573	3.4191	2.1746	1.0826	6.3404	7.0432	6.1121	3.8474	5.0396	4.2967	2.4925

picture of biphenylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.000	C1	C2	C9	147.650
C1	C3	C4	90.000	C1	C3	C8	122.350
C1	C5	C6	115.683	C1	C5	H13	123.434
C2	C1	C3	90.000	C2	C1	C5	147.650
C2	C4	C3	90.000	C2	C4	C12	122.350
C2	C9	C10	115.683	C2	C9	H17	123.434
C3	C1	C5	122.350	C3	C4	C12	147.650
C3	C8	C7	115.683	C3	C8	H16	123.434
C4	C2	C9	122.350	C4	C3	C8	147.650
C4	C12	C11	115.683	C4	C12	H20	123.434
C5	C6	C7	121.967	C5	C6	H14	119.067
C6	C5	H13	120.882	C6	C7	C8	121.967
C6	C7	H15	118.966	C7	C6	H14	118.966
C7	C8	H16	120.882	C8	C7	H15	119.067
C9	C10	C11	121.967	C9	C10	H18	119.067
C10	C9	H17	120.882	C10	C11	C12	121.967
C10	C11	H19	118.966	C11	C10	H18	118.966
C11	C12	H20	120.882	C12	C11	H19	119.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.008
2	C	-0.008
3	C	-0.008
4	C	-0.008
5	C	-0.190
6	C	-0.215
7	C	-0.215
8	C	-0.190
9	C	-0.190
10	C	-0.215
11	C	-0.215
12	C	-0.190
13	H	0.208
14	H	0.205
15	H	0.205
16	H	0.208
17	H	0.208
18	H	0.205
19	H	0.205
20	H	0.208

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-74.844	0.000	0.000
y	0.000	-59.446	0.000
z	0.000	0.000	-58.828

Traceless
	x	y	z
x	-15.707	0.000	0.000
y	0.000	7.390	0.000
z	0.000	0.000	8.317

Polar
3z²-r²	16.634
x²-y²	-15.397
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.255	0.000	0.000
y	0.000	19.078	0.000
z	0.000	0.000	31.037

<r²> (average value of r²) Å²

<r²>	555.894
(<r²>)^1/2	23.577

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B1B95/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C12H8 (biphenylene)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)